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QCG Examples

The following contains an overview of all QCG example applications of CREST.

Table of contents

  • QCG Example 1 - An example for building up solvent shells around a molecule.
  • QCG Example 2 - An example for generating an ensemble of microsolvation structures.
  • QCG Example 3 - An example for constrained QCG calculations.
  • QCG Example 4 - An example for the calculation of Solvation Free Energies with QCG.
  • Restarting QCG - A guide on how to restart QCG calculations.

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